ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde

C23H45F3N4O7 — CID 158565026

About ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde

ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde (PubChem CID 158565026) has the molecular formula C23H45F3N4O7 and a molecular weight of 546.63 g/mol. Its IUPAC name is ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158565026
• Molecular Formula: C23H45F3N4O7
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.32
• IUPAC Name: ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde
• SMILES: CCOC(=O)CNC(C)(C)CN.CCOC(=O)CNC(C)(C)CNC(=O)OC(C)(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C13H26N2O4.C8H18N2O2.C2HF3O/c1-7-18-10(16)8-15-13(5,6)9-14-11(17)19-12(2,3)4;1-4-12-7(11)5-10-8(2,3)6-9;3-2(4,5)1-6/h15H,7-9H2,1-6H3,(H,14,17);10H,4-6,9H2,1-3H3;1H
• InChIKey: HRJCCRLDULRZTC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 158.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde (CID 158565026) is ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde is CCOC(=O)CNC(C)(C)CN.CCOC(=O)CNC(C)(C)CNC(=O)OC(C)(C)C.O=CC(F)(F)F.

What is the InChIKey of ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde?

The InChIKey is HRJCCRLDULRZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4.C8H18N2O2.C2HF3O/c1-7-18-10(16)8-15-13(5,6)9-14-11(17)19-12(2,3)4;1-4-12-7(11)5-10-8(2,3)6-9;3-2(4,5)1-6/h15H,7-9H2,1-6H3,(H,14,17);10H,4-6,9H2,1-3H3;1H.

What are the key properties of ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde?

ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 546.63 g/mol, XLogP of 2.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158565026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).